1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C19H31IN4O — CID 111054850

IUPAC1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCc1cccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)c1.I
InChIInChI=1S/C19H30N4O.HI/c1-15-4-2-7-17(12-15)18(23-8-10-24-11-9-23)14-22-19(20)21-13-16-5-3-6-16;/h2,4,7,12,16,18H,3,5-6,8-11,13-14H2,1H3,(H3,20,21,22);1H
InChIKeyVWXPABCAXHLPTN-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.69
Rot. Bonds6

About 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111054850) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111054850
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCc1cccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)c1.I
InChIInChI=1S/C19H30N4O.HI/c1-15-4-2-7-17(12-15)18(23-8-10-24-11-9-23)14-22-19(20)21-13-16-5-3-6-16;/h2,4,7,12,16,18H,3,5-6,8-11,13-14H2,1H3,(H3,20,21,22);1H
InChIKeyVWXPABCAXHLPTN-UHFFFAOYSA-N
XLogP2.69
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054851
1-(3-methylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054791
1-hexyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054817
1-(cyclobutylmethyl)-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721918
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine
CID 110925404
2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054825
1-[2-(4-methoxyphenyl)ethyl]-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 110925402
1-(4-ethylphenyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111054829
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 119140768
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111028236
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111054850) is 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is Cc1cccc(C(C/N=C(\N)NCC2CCC2)N2CCOCC2)c1.I.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is VWXPABCAXHLPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-15-4-2-7-17(12-15)18(23-8-10-24-11-9-23)14-22-19(20)21-13-16-5-3-6-16;/h2,4,7,12,16,18H,3,5-6,8-11,13-14H2,1H3,(H3,20,21,22);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111054850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).